<HTML><HEAD><TITLE>ICM-Dock: project CB2_5zty_sb_apf</TITLE></HEAD>
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<CENTER><H3>Project CB2_5zty_sb_apf</A></H3></CENTER>
<BR>Created by user: <B>asadybek</B><BR>Working directory: <B>/home/asadybek/vls/frags_enum/maps/cb2_5zty_sb_apf/</B><BR>Date/time: <B> 04-18-2019 16:35:37</B><BR>Type: <B>small ligand docking or virtual screening</B><HR>

<A NAME=0418201916365></A>
<A HREF="file:/usr/icm-3.8-7b/man/vlsht.htm#dock2SetupReceptor" TARGET="%s"></H4>Receptor setup</A></H4>
Receptor object <B>CB2_5zty_sb_apf_rec</B> has been created and saved in the file <B>CB2_5zty_sb_apf_rec.ob</B><BR>Created from the object <B>a_CB2_5zty_empty.</B>, chain(s) <B>a wa6</B><BR>Total number of : residues: <B>289</B>,&nbsp;&nbsp; atoms: <B>4610</B>
<BR>Number of residues in the binding site: <B>30</B>
<BR>Binding site selector: <BR><B>a_CB2_5zty_sb_apf_rec.2/*&nbsp;|&nbsp;a_CB2_5zty_sb_apf_rec.a/^F87,^S90:^F91,^F94:^H95,^F106,^K109:^I110,^V113:^T114,^F117,^P168,^L182:^P184,^I186,^Y190:^L191,^W194:^L195,^I198,^W258,^V261:^L262,^M265,^F281:^A282,^S285,^C288</B><DIV ALIGN=RIGHT><FONT SIZE=1>
Started:  04-18-2019 16:35:37<BR>
Completed:  04-18-2019 16:36:5<BR>
Total time, min: 1.27
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<A NAME=0418201916370></A>
<A HREF="file:/usr/icm-3.8-7b/man/vlsht.htm#dock5CalcMaps" TARGET="%s"></H4>Map calculations</A></H4>
GRID.maxVw : <B>4.00</B>; Grid size : <B>0.50</B> A; grid energy terms: <B>gh gc ge gb gs gl</B><BR>
No. of points in each map: <B>0</B>; dimensions: <B>13.65</B> x <B>17.07</B> x <B>19.15</B>A<BR>
<TABLE BORDER=1 CELLPADDING=1 CELLSPACING=1 WIDTH=90%>
<TR ALIGN=CENTER BGCOLOR="#CECECE"><TD COLSPAN=5><B>Map statistics (units are kcal/mol)</B></TD><TR>
<TR ALIGN=CENTER BGCOLOR="#CECECE"><TD ALIGN=CENTER><B>Term</B></TD><TD ALIGN=CENTER><B>Min</B></TD><TD ALIGN=CENTER><B>Max</B></TD><TD ALIGN=CENTER><B>Mean</B></TD><TD ALIGN=CENTER><B>Rmsd</B></TD></TR>
<TR>
<TD ALIGN=LEFT>gh</TD><TD ALIGN=RIGHT>-1.30</TD><TD ALIGN=RIGHT>4.00</TD><TD ALIGN=RIGHT>3.32</TD><TD ALIGN=RIGHT>1.39</TD></TR>
<TR>
<TD ALIGN=LEFT>gc</TD><TD ALIGN=RIGHT>-2.41</TD><TD ALIGN=RIGHT>4.00</TD><TD ALIGN=RIGHT>3.55</TD><TD ALIGN=RIGHT>1.28</TD></TR>
<TR>
<TD ALIGN=LEFT>ge</TD><TD ALIGN=RIGHT>-23.17</TD><TD ALIGN=RIGHT>16.83</TD><TD ALIGN=RIGHT>-3.11</TD><TD ALIGN=RIGHT>12.41</TD></TR>
<TR>
<TD ALIGN=LEFT>gb</TD><TD ALIGN=RIGHT>-0.94</TD><TD ALIGN=RIGHT>0.98</TD><TD ALIGN=RIGHT>0.04</TD><TD ALIGN=RIGHT>0.17</TD></TR>
<TR>
<TD ALIGN=LEFT>gs</TD><TD ALIGN=RIGHT>-1.00</TD><TD ALIGN=RIGHT>0.00</TD><TD ALIGN=RIGHT>-0.17</TD><TD ALIGN=RIGHT>0.28</TD></TR>
<TR>
<TD ALIGN=LEFT>gl</TD><TD ALIGN=RIGHT>-3.72</TD><TD ALIGN=RIGHT>4.00</TD><TD ALIGN=RIGHT>3.64</TD><TD ALIGN=RIGHT>1.29</TD></TR>
</TABLE>
<DIV ALIGN=RIGHT><FONT SIZE=1>
Started:  04-18-2019 16:36:53<BR>
Completed:  04-18-2019 16:37:0<BR>
Total time, min: 0.24
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<A NAME=0420201922373></A>
<A HREF="file:/usr/icm-3.8-7b/man/vlsht.htm#dock5CalcMaps" TARGET="%s"></H4>Map calculations</A></H4>
GRID.maxVw : <B>4.00</B>; Grid size : <B>0.50</B> A; grid energy terms: <B>gh gc ge gb gs gl</B><BR>
No. of points in each map: <B>0</B>; dimensions: <B>13.79</B> x <B>17.92</B> x <B>19.18</B>A<BR>
<TABLE BORDER=1 CELLPADDING=1 CELLSPACING=1 WIDTH=90%>
<TR ALIGN=CENTER BGCOLOR="#CECECE"><TD COLSPAN=5><B>Map statistics (units are kcal/mol)</B></TD><TR>
<TR ALIGN=CENTER BGCOLOR="#CECECE"><TD ALIGN=CENTER><B>Term</B></TD><TD ALIGN=CENTER><B>Min</B></TD><TD ALIGN=CENTER><B>Max</B></TD><TD ALIGN=CENTER><B>Mean</B></TD><TD ALIGN=CENTER><B>Rmsd</B></TD></TR>
<TR>
<TD ALIGN=LEFT>gh</TD><TD ALIGN=RIGHT>-1.30</TD><TD ALIGN=RIGHT>4.00</TD><TD ALIGN=RIGHT>3.35</TD><TD ALIGN=RIGHT>1.35</TD></TR>
<TR>
<TD ALIGN=LEFT>gc</TD><TD ALIGN=RIGHT>-2.41</TD><TD ALIGN=RIGHT>4.00</TD><TD ALIGN=RIGHT>3.58</TD><TD ALIGN=RIGHT>1.23</TD></TR>
<TR>
<TD ALIGN=LEFT>ge</TD><TD ALIGN=RIGHT>-22.91</TD><TD ALIGN=RIGHT>17.09</TD><TD ALIGN=RIGHT>-2.88</TD><TD ALIGN=RIGHT>12.47</TD></TR>
<TR>
<TD ALIGN=LEFT>gb</TD><TD ALIGN=RIGHT>-0.94</TD><TD ALIGN=RIGHT>0.98</TD><TD ALIGN=RIGHT>0.04</TD><TD ALIGN=RIGHT>0.17</TD></TR>
<TR>
<TD ALIGN=LEFT>gs</TD><TD ALIGN=RIGHT>-1.00</TD><TD ALIGN=RIGHT>0.00</TD><TD ALIGN=RIGHT>-0.16</TD><TD ALIGN=RIGHT>0.27</TD></TR>
<TR>
<TD ALIGN=LEFT>gl</TD><TD ALIGN=RIGHT>-3.72</TD><TD ALIGN=RIGHT>4.00</TD><TD ALIGN=RIGHT>3.66</TD><TD ALIGN=RIGHT>1.24</TD></TR>
</TABLE>
<DIV ALIGN=RIGHT><FONT SIZE=1>
Started:  04-20-2019 22:37:20<BR>
Completed:  04-20-2019 22:37:3<BR>
Total time, min: 0.20
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